GENERAL INFO

Title: 000032044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 1 O 5 P 1 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1999.33477067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2653 -2.7651 -2.0507 4.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0164 -127.6310 -150.0022 -7.0536 4.6589 3.5146

JOB |

Energies

Energy Value Units
SCF Done: -1999.33467187 Eh
Zero-point correction 0.330580 Eh
Thermal correction to Energy 0.355572 Eh
Thermal correction to Enthalpy 0.356517 Eh
Thermal correction to Gibbs Free Energy 0.273527 Eh
Sum of electronic and zero-point Energies -1999.004092 Eh
Sum of electronic and thermal Energies -1998.979099 Eh
Sum of electronic and thermal Enthalpies -1998.978155 Eh
Sum of electronic and thermal Free Energies -1999.061145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3939 -3.6458 1.8679 4.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7626 -126.0387 -149.4243 0.5425 4.1260 -1.5358

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